ID: ALA2041465
Chembl Id: CHEMBL2041465
PubChem CID: 70692410
Max Phase: Preclinical
Molecular Formula: C19H24ClN3OS
Molecular Weight: 341.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2CN)cc1.Cl
Standard InChI: InChI=1S/C19H23N3OS.ClH/c1-19(2,3)15-10-8-13(9-11-15)17(23)22-18(24)21-16-7-5-4-6-14(16)12-20;/h4-11H,12,20H2,1-3H3,(H2,21,22,23,24);1H
Standard InChI Key: WASKNNLXMRPVRX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 341.48 | Molecular Weight (Monoisotopic): 341.1562 | AlogP: 3.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.15 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.15 | CX Basic pKa: 8.65 | CX LogP: 4.09 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -1.70 |
| 1. Burgeson JR, Moore AL, Boutilier JK, Cerruti NR, Gharaibeh DN, Lovejoy CE, Amberg SM, Hruby DE, Tyavanagimatt SR, Allen RD, Dai D.. (2012) SAR analysis of a series of acylthiourea derivatives possessing broad-spectrum antiviral activity., 22 (13): [PMID:22664128] [10.1016/j.bmcl.2012.05.035] |
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